CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191094_p0_t1 (2533373)

Formula C₃₁H₂₈FN₃O₇S

MW 605.64

InChIKey RQISASUDZZKUAG-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.46

logP 5.0847

PSA 147.66

MR 159.786

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.38291

PM7_Total_Energy_ev -7452.70591

PM7_Electronic_Energy_ev -66015.28482

PM7_Dipole_Debye 3.12661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -1.445

PM7_COSMO_Area_square_ang 581.26

PM7_COSMO_Volue_cubic_ang 669.02

PM7_Electron_Affinity_ev 1.445

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -5.2885

PM7_Electronigativity_ev 5.2885

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 3.6383806751658643

OPENEYE_Name [2-[4-[4-[(~{E})-(1,4-dioxotetralin-2-ylidene)amino]piperidine-1-carbonyl]-3-fluoro-anilino]-2-oxo-ethyl] 4-methylbenzenesulfonate

SMILES c1ccc2c(c1)C(=O)C(=NC3CCN(CC3)C(=O)c4ccc(cc4F)NC(=O)COS(=O)(=O)c5ccc(cc5)C)CC2=O

Canonical_SMILES O=C(Nc1ccc(c(c1)F)C(=O)N1CCC(CC1)/N=C/1CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)C

InChI 1/C31H28FN3O7S/c1-19-6-9-22(10-7-19)43(40,41)42-18-29(37)34-21-8-11-25(26(32)16-21)31(39)35-14-12-20(13-15-35)33-27-17-28(36)23-4-2-3-5-24(23)30(27)38/h2-11,16,20H,12-15,17-18H2,1H3,(H,34,37)/f/h34H

InChI_3D 1S/C31H28FN3O7S/c1-19-6-9-22(10-7-19)43(40,41)42-18-29(37)34-21-8-11-25(26(32)16-21)31(39)35-14-12-20(13-15-35)33-27-17-28(36)23-4-2-3-5-24(23)30(27)38/h2-11,16,20H,12-15,17-18H2,1H3,(H,34,37)/b33-27+

AuxInfo 1/1/N:30,2,1,4,3,6,7,8,9,10,5,25,26,27,28,11,24,31,15,29,16,18,13,12,14,17,21,20,23,19,22,42,32,34,33,36,38,35,37,39,40,41,43/E:(6,7)(9,10)(12,13)(14,15)(40,41)/F:m/E:m/CRV:43.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;;d3;d4s12;s5;s6d7;s8d11;s11d14;s9d10;s12;s13;s19;s14;;s20s21;;;s25;s26;s25s26;s15;s23;w21s29;s22s27s28;s16s23;d19;d20;d22;d23;;;s31;s17;s18d39d40s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s34;/rC:1.3833,-5.7032,0;.3927,-5.877,0;1.7236,-4.7623,0;-.2574,-5.1099,0;2.3846,3.3802,0;-.4189,8.7766,0;.4552,10.2753,0;3.2507,3.8802,0;.4494,8.2702,0;1.3235,9.7689,0;2.3875,5.3854,0;1.0831,-3.9922,0;.0928,-4.1673,0;1.5155,3.8854,0;-.4116,9.7766,0;3.2565,4.8802,0;1.5126,4.8905,0;1.325,8.7638,0;1.4247,-3.0523,0;-.5559,-3.4025,0;.7807,-2.281,0;0,3.0104,0;4.7803,6.7485,0;-.2097,-2.4561,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.2754,10.2804,0;3.9165,7.2523,0;1.1236,-1.3417,0;0,2.0104,0;4.7759,5.7485,0;2.4097,-2.8796,0;-1.5403,-3.5779,0;-.866,3.5104,0;5.6485,7.2447,0;1.685,7.3961,0;2.6927,9.1238,0;3.0527,7.7561,0;.648,5.3931,0;2.1888,8.26,0;1.7049,-6.086,0;.2227,-6.3472,0;2.2161,-4.6761,0;-.7499,-5.1963,0;2.3838,2.8802,0;-.8534,8.5291,0;.4567,10.7753,0;3.6829,3.6289,0;.4457,7.7702,0;1.7569,10.0183,0;2.3904,5.8854,0;-.702,-2.3688,0;-.2096,-1.9561,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.0235,10.7123,0;-1.5273,9.8485,0;-1.7073,10.5323,0;4.1684,7.6842,0;3.6646,6.8204,0;5.2078,5.4966,0;

Duplicates CHEMBL5191094_p0_t1;CHEMBL5191094_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191094_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191094_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191094_p0_t1.sdf

Formula	C₃₁H₂₈FN₃O₇S
MW	605.64
InChIKey	RQISASUDZZKUAG-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.46
logP	5.0847
PSA	147.66
MR	159.786
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.38291
PM7_Total_Energy_ev	-7452.70591
PM7_Electronic_Energy_ev	-66015.28482
PM7_Dipole_Debye	3.12661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-1.445
PM7_COSMO_Area_square_ang	581.26
PM7_COSMO_Volue_cubic_ang	669.02
PM7_Electron_Affinity_ev	1.445
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-5.2885
PM7_Electronigativity_ev	5.2885
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	3.6383806751658643
OPENEYE_Name	[2-[4-[4-[(~{E})-(1,4-dioxotetralin-2-ylidene)amino]piperidine-1-carbonyl]-3-fluoro-anilino]-2-oxo-ethyl] 4-methylbenzenesulfonate
SMILES	c1ccc2c(c1)C(=O)C(=NC3CCN(CC3)C(=O)c4ccc(cc4F)NC(=O)COS(=O)(=O)c5ccc(cc5)C)CC2=O
Canonical_SMILES	O=C(Nc1ccc(c(c1)F)C(=O)N1CCC(CC1)/N=C/1CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)C
InChI	1/C31H28FN3O7S/c1-19-6-9-22(10-7-19)43(40,41)42-18-29(37)34-21-8-11-25(26(32)16-21)31(39)35-14-12-20(13-15-35)33-27-17-28(36)23-4-2-3-5-24(23)30(27)38/h2-11,16,20H,12-15,17-18H2,1H3,(H,34,37)/f/h34H
InChI_3D	1S/C31H28FN3O7S/c1-19-6-9-22(10-7-19)43(40,41)42-18-29(37)34-21-8-11-25(26(32)16-21)31(39)35-14-12-20(13-15-35)33-27-17-28(36)23-4-2-3-5-24(23)30(27)38/h2-11,16,20H,12-15,17-18H2,1H3,(H,34,37)/b33-27+
AuxInfo	1/1/N:30,2,1,4,3,6,7,8,9,10,5,25,26,27,28,11,24,31,15,29,16,18,13,12,14,17,21,20,23,19,22,42,32,34,33,36,38,35,37,39,40,41,43/E:(6,7)(9,10)(12,13)(14,15)(40,41)/F:m/E:m/CRV:43.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;;d3;d4s12;s5;s6d7;s8d11;s11d14;s9d10;s12;s13;s19;s14;;s20s21;;;s25;s26;s25s26;s15;s23;w21s29;s22s27s28;s16s23;d19;d20;d22;d23;;;s31;s17;s18d39d40s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s34;/rC:1.3833,-5.7032,0;.3927,-5.877,0;1.7236,-4.7623,0;-.2574,-5.1099,0;2.3846,3.3802,0;-.4189,8.7766,0;.4552,10.2753,0;3.2507,3.8802,0;.4494,8.2702,0;1.3235,9.7689,0;2.3875,5.3854,0;1.0831,-3.9922,0;.0928,-4.1673,0;1.5155,3.8854,0;-.4116,9.7766,0;3.2565,4.8802,0;1.5126,4.8905,0;1.325,8.7638,0;1.4247,-3.0523,0;-.5559,-3.4025,0;.7807,-2.281,0;0,3.0104,0;4.7803,6.7485,0;-.2097,-2.4561,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.2754,10.2804,0;3.9165,7.2523,0;1.1236,-1.3417,0;0,2.0104,0;4.7759,5.7485,0;2.4097,-2.8796,0;-1.5403,-3.5779,0;-.866,3.5104,0;5.6485,7.2447,0;1.685,7.3961,0;2.6927,9.1238,0;3.0527,7.7561,0;.648,5.3931,0;2.1888,8.26,0;1.7049,-6.086,0;.2227,-6.3472,0;2.2161,-4.6761,0;-.7499,-5.1963,0;2.3838,2.8802,0;-.8534,8.5291,0;.4567,10.7753,0;3.6829,3.6289,0;.4457,7.7702,0;1.7569,10.0183,0;2.3904,5.8854,0;-.702,-2.3688,0;-.2096,-1.9561,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.0235,10.7123,0;-1.5273,9.8485,0;-1.7073,10.5323,0;4.1684,7.6842,0;3.6646,6.8204,0;5.2078,5.4966,0;
Duplicates	CHEMBL5191094_p0_t1;CHEMBL5191094_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191094_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191094_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191094_p0_t1.sdf